Article
HIV-1 reverse transcriptase variants: molecular modeling of Y181C, V106A, L100I, and K103N mutations with nonnucleoside inhibitors using Monte Carlo simulations in combination with a linear response method.
Drug design and discovery - 1 Jan 2003
Smith Marilyn B Kroeger, Ruby Sandra, Horouzhenko Stanislav, Buckingham Bryan, Richardson Julia, Puleri Ina, Potts Emily, Jorgensen William L, Arnold Edward, Zhang Wanyi, Hughes Stephen H, Michejda Christopher J, Smith Richard H
Abstract excerpt
The energies and physical descriptors for the binding of 21 novel 1-(2,6-difluorobenzyl)-2-(2,6-difluorophenyl)-benzimidazole (BPBI) analogs to HIV-1 reverse transcriptase (RT) variants Y181C, L100I, V106A, and K103N have been determined using Monte Carlo (MC) simulations. The crystallographic structure of the lead compound, 4-methyl BPBI, was used as a starting point to model the inhibitors in both the mutant...
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